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[热点] 2026年机械制造与材料应用国际会议 （ICMMMA 2026） hs18166zd58 2026-01-13 刚刚
[Gaussian] G09 windows下并行不如 Linux快 (评阅+2) (5/787) vallen 2011-10-12 2011-10-14 20:05:34 by 寒雨人生
[Gaussian] 有人用gaussian做过一维周期性结构的频率计算吗？ (3/870) sunyulong 2011-10-08 2011-10-14 20:05:13 by linyanglin
[NBO/AIM] [关贴]mp2的scf密度nbo分析 (3/852) tiechong 2011-10-12 2011-10-14 10:49:54 by beefly
[Gaussian] OINOM计算中amber力场 (0/365) astringent 2011-10-14 2011-10-14 06:57:14 by astringent
[Gaussian] Gaussian氢键如何构建 (0/780) fsh3175 2011-10-13 2011-10-13 23:09:26 by fsh3175
[其他] 投稿杂谈 (4/551) gmy1990 2011-10-12 2011-10-13 09:52:42 by gmy1990
[Gaussian] 【求助】急！溶剂化老出错，有关SCRF=read    ( 1 2 ) (10/1840) ppshanshanqiu 2010-03-25 2011-10-12 11:12:48 by mscic
[Turbomo ] 【求助】TURBOMOLE作基态构型优化时失败 (4/1221) phoenixydp 2010-08-31 2011-10-12 10:31:29 by lipeiling
[Gaussian] 【转载】原来windows版本的gaussian也有并行版了 (1/399) tiechong 2010-07-21 2011-10-11 11:22:11 by xwy1027
[其他] 【其他】chemcraft的版权问题 (6/1794) tiechong 2010-10-02 2011-10-11 10:45:38 by lipeng87
[Gaussian] HOMO-LUMO告诉我们什么 (7/1228) sunzhiguo 2011-10-08 2011-10-09 13:55:12 by sunzhiguo
[Gaussian] 相互作用：焓变、熵变等值 (0/472) 568268771 2011-10-09 2011-10-09 12:43:49 by 568268771
[其他] [关贴]给熟人们发些金币。。。（每人5个，1人1次） (11/642) 09cj513 2011-10-09 2011-10-09 12:25:34 by 0610410163
[量化新手 ] 如果想计算pi-pi stacking的结合能，在MS中用什么力场比较好呢？ (0/674) kingswordscu 2011-10-07 2011-10-08 20:19:14 by kingswordscu
[Gaussian] 【求助】请gaussian高手求助！(VIE 值怎么算啊？) (1/288) terry52112 2011-01-20 2011-10-08 11:05:49 by emmaxue
[Gaussian] AlOH自选多重度的设置 (评阅+1) (2/539) yangjun102 2011-09-21 2011-10-08 08:49:44 by clszdy
[其他] 量子化学投稿问题 (4/550) tsing2009 2011-10-06 2011-10-07 08:25:54 by wangth0921
[Gaussian] 能量非最低，但无虚频 (4/460) chunchi77726 2011-10-05 2011-10-05 22:06:28 by yjcmwgk
[量化新手 ] Darn it! Magnesium-porphyrin. (1/411) gmy1990 2011-10-04 2011-10-05 09:36:28 by gmy1990
[Gaussian] CentOS 5.7 安装 g03e01-em64t-for_linux 问题 (1/310) xiaojun2010 2011-10-03 2011-10-04 04:20:59 by yongma2008
[Gaussian] 【求助】急！有研究灭火剂灭火机理，用到高斯吗？ (5/1028) vipxj 2011-04-11 2011-10-04 00:47:44 by wangth0921
[Gamess/ ] Gamess-US 究竟有多大？ (2/617) 寒雨人生 2011-09-30 2011-09-30 22:46:23 by 寒雨人生
[量化图形 ] 关于Gaussian View 中机组Basis set的问题 (0/1139) hollelry 2011-09-28 2011-09-30 15:55:51 by hollelry
[其他] 【分享】本版专家yalefield推荐了一套灰常灰常可爱的基础科学书    ( 1 2 3 ) (评阅+3) (24/1662) yjcmwgk 2011-04-17 2011-09-30 10:50:21 by xiaojiong1
[Gaussian] 【求助】formchk出错    ( 1 2 3 ) (23/2391) 越走越远 2010-06-09 2011-09-29 10:52:43 by emmaxue
[其他] 【求助】有用过SDD的同志，帮忙提供一个文献呗 (5/531) erylingjet 2010-12-30 2011-09-28 12:37:31 by ZJboy
[Gaussian] 【讨论】SDD的输入问题 (3/804) 3867826 2010-09-02 2011-09-28 11:37:07 by ZJboy
[其他] CSD安装后运行有问题 (0/430) xiaozufeng 2011-09-27 2011-09-27 13:48:01 by xiaozufeng
[Gaussian] （新手）用Gaussian算吸收谱的具体步骤 (0/396) 751596048 2011-09-27 2011-09-27 10:29:34 by 751596048
[其他] 求大牛联系方式 (0/244) dreamtrace 2011-09-26 2011-09-26 13:16:53 by dreamtrace
[Gaussian] 高斯公司的黑名单网站 (1/1411) voleyes 2011-09-26 2011-09-26 09:43:01 by beefly
[Gaussian] oniom中配体分子的amber力场 (4/1015) helitrope 2011-09-24 2011-09-26 08:41:58 by helitrope
[Gaussian] 能量震荡 (11/1504) renxingye 2011-09-16 2011-09-25 06:41:36 by zhficcas
[其他] 【悲恸】悲剧了……算完了才发现被人算过了    ( 1 2 3 ) (评阅+5) (23/2004) yjcmwgk 2011-01-03 2011-09-24 18:44:51 by ghcacj
[Gaussian] 请问大家消虚频有什么好软件或者好方法吗 (6/1180) chiweijie 2011-09-12 2011-09-24 15:08:58 by 游子8921
[其他] 飞龙掌血抗A型流感病毒活性的鉴定 (0/232) 即将—毕业 2011-09-24 2011-09-24 11:05:32 by 即将—毕业
[Gaussian] 【求助】求助32位Linux下的gaussian 03 软件    ( 1 2 ) (12/1018) fqwubo 2010-05-25 2011-09-24 04:50:55 by love5264
[Gaussian] [求助] 计算红外光谱 (3/524) suntiemin8998 2011-09-20 2011-09-22 21:41:00 by suntiemin8998
[Gaussian] 溶剂化模型 (4/2308) haibo66878779 2011-08-14 2011-09-22 17:34:12 by sxguoch
[量化图形 ] multiwfn图像输出问题 (4/1058) 568268772 2011-09-21 2011-09-22 13:53:16 by sobereva
[Gaussian] 急！！！求助反应中溶剂化效应的数据处理 (0/358) sxguoch 2011-09-22 2011-09-22 12:11:30 by sxguoch
[Gaussian] 【讨论】高斯03与高斯98计算PCM的输出结果？ (1/308) TaoB 2010-05-12 2011-09-21 11:16:25 by 掀起书页的风
[Gaussian] 投票:  [关贴]量化博士就业方向调查！ (1/289) tangbaowei 2011-09-17 2011-09-20 18:55:34 by yoghurt117
[Gaussian] 晶体中配体分子结构很不合理 (2/278) helitrope 2011-09-19 2011-09-19 19:34:26 by helitrope
[Gaussian] 几何构型优化报错 请大家帮忙看下是什么原因 (3/1356) lqj111 2011-08-23 2011-09-19 15:24:14 by 游子8921
[Gaussian] 投票:  [关贴]量化硕士应届生就业待遇调查！ (0/610) tangbaowei 2011-09-17 2011-09-18 18:53:25 by tangbaowei
[Gaussian] 投票:  [关贴]量化博士应届生就业待遇调查！ (0/894) tangbaowei 2011-09-17 2011-09-18 15:13:25 by tangbaowei
[Gaussian] 高斯03中PCM溶剂模型 优化 (9/2673) x7511413 2011-09-12 2011-09-18 14:53:17 by 六块石头
[量化图形 ] multiwfn画体系问题 (1/424) 568268772 2011-09-18 2011-09-18 12:20:23 by sobereva
[ADF/Dal ] [关贴]dalton 2.0的输入文件如何写 (0/303) jwell 2011-09-18 2011-09-18 11:17:31 by jwell
[NBO/AIM] 金属离子和有机分子配位，配位原子的NBO电荷体现了什么作用 (1/474) 雨晨田木 2011-09-14 2011-09-16 08:45:15 by linzhongaiguo
[其他] 周日，跟独孤狼、密度泛函.小卒一起玩，俩人对话很彪悍    ( 1 2 3 ) (28/1857) 鱼妃 2011-09-14 2011-09-15 15:28:57 by yangyt0826
[其他] RESP电荷的获得 (0/272) liuyusuc 2011-09-15 2011-09-15 13:00:54 by liuyusuc
[Gaussian] 【求助】Gaussion中指定自己的基函数出错Error termination in NtrErr (0/376) zhangguangping 2011-09-14 2011-09-14 20:12:30 by zhangguangping
[Gaussian] 招聘化学反应动力学博士生一名    ( 1 2 ) (10/1372) dewpoint 2011-09-06 2011-09-14 16:27:15 by 风吹过的夏天
[Gaussian] 达人帮忙看看这个系统配置    ( 1 2 ) (10/1208) xiaojun2010 2011-09-10 2011-09-14 09:23:09 by 风间的记忆
[其他] [专家] J. Phys. Chem. A一篇文章两处低级错误    ( 1 2 ) (10/2074) beefly 2011-09-11 2011-09-14 08:04:45 by miaoshi
[ADF/Dal ] 【求助】体系就C.N H等原子，优化结构不收敛 (2/574) gljguoguo 2011-03-21 2011-09-14 06:38:02 by syding1531
[ADF/Dal ] 【求助】ADF 频率计算问题！ (3/1186) zhangfq7112 2011-03-20 2011-09-14 06:18:49 by syding1531
[Gaussian] [关贴]TDDFT 去激发 (0/614) tiechong 2011-09-14 2011-09-14 02:25:25 by tiechong
[其他] 对于单键双键以及三键的判断 (6/1585) liuyusuc 2011-09-06 2011-09-13 18:31:51 by manson1998
[量化新手 ] 1,3-丁二烯分子轨道图属于sigma成键还是反键？ (3/2288) G03W 2011-09-13 2011-09-13 15:56:43 by zhou2009
[其他] [关贴]doublet和triplet的spin density (0/461) tiechong 2011-09-12 2011-09-12 06:45:46 by tiechong
[Gaussian] [关贴]gaussian09版本更新 (5/1730) 狼外婆 2011-06-02 2011-09-11 14:21:36 by boylc789
[Gaussian] [专家] 考古发现：Gaussian 76的使用手册（电子版） (3/535) beefly 2011-09-09 2011-09-11 00:13:07 by beefly
[Gaussian] 高手解释下 spin density, electronic density (5/1496) 75843847 2011-09-01 2011-09-09 21:31:10 by 75843847
[Gaussian] 【求助】用G3怎样计算过渡态的能量？ (9/1382) yanniguang 2010-09-01 2011-09-09 13:23:27 by sobereva
[量化新手 ] 【求助】关于电子转移的问题 (4/494) gmy1990 2010-12-13 2011-09-08 20:42:04 by tianman
[其他] 【求助】求助mopac计算问题。 (2/381) arcady 2011-02-22 2011-09-08 08:58:17 by stephenliu89
[ADF/Dal ] 【交流】Compile Dalton2011 program (3/627) wuy069 2011-08-24 2011-09-07 19:17:20 by oogino
[Gaussian] polarizability derivatives 和 raman scatter的关系 (0/308) chunchi77726 2011-09-07 2011-09-07 16:01:34 by chunchi77726
[Gaussian] IRC分析 (3/571) yangfan0818 2011-09-06 2011-09-07 15:00:56 by yangfan0818
[其他] 给导师买礼物，大家给出出主意，感激不尽 (7/1324) 飞雪迷影 2011-09-04 2011-09-05 12:30:23 by 亍寞
[Gamess/ ] 【求助】 GAMESS 里log文件里描述原子轨道AG，B1G，B2G，B3G，B1U等等是什么意思啊？ (9/3111) ywfsxh 2011-01-27 2011-09-05 08:47:55 by ccyb
[Gaussian] 溶剂化计算中的动态介电常数--EPSINF (2/802) XYLF 2011-09-03 2011-09-03 23:45:27 by XYLF
[量化新手 ] Lowe的量子化学著作电子版    ( 1 2 ) (评阅+3) (金币≥1)(11/250) racoon01 2011-06-25 2011-09-03 23:06:03 by jyki
[HyperCh ] 关于hyperchem画图的疑问 (0/613) fengrengre 2011-09-03 2011-09-03 17:15:01 by fengrengre
[量化新手 ] 【求助】谁有量化计算答辩的ppt模板？ (4/1221) 昆昆的地盘 2010-05-19 2011-09-02 16:09:25 by emmaxue
[Gaussian] 【求助】关于高斯的基组，审稿意见让用triple-zeta基组【完结】    ( 1 2 3 ) (22/3419) zhangguangping 2011-03-01 2011-08-31 22:00:10 by yongleli
[量化图形 ] 【求助】求解：geom=connectivity对过渡金属簇合物优化结果有什么影响 (1/547) winter617 2010-05-07 2011-08-31 18:49:54 by liuyusuc
[Gaussian] 【求助】双氧水加成 (4/1009) 314202528 2010-09-06 2011-08-31 18:47:36 by happy111839
[ADF/Dal ] Mag (0/226) 4010808 2011-08-28 2011-08-30 16:08:09 by 4010808
[量化图形 ] 【求助】帮忙画个金属配合结构图 (3/796) wingcha 2011-01-17 2011-08-29 12:03:24 by lixxxd
[Gaussian] 【求助】复杂化学反应的反应路径如何研究 (4/1227) xk6891 2011-02-26 2011-08-28 21:39:11 by emmaxue
[Gaussian] 【求助】NICS值怎么这么大？？ (4/902) gyj2058034 2010-06-11 2011-08-27 08:29:08 by zhaoyxcas
[Gaussian] 【求助】关于键级计算    ( 1 2 ) (10/3798) xiaowu787 2010-06-28 2011-08-26 18:23:05 by boylc789
[Gaussian] 关于HF和MP2的两个问题 (3/589) baoyuan6969 2011-08-25 2011-08-26 18:19:55 by boylc789
[Gaussian] [关贴]那位高手能传给我一个用GAUSSIAN计算键的解离能的算例啊 (1/807) 学员jDhte6 2011-08-23 2011-08-25 00:58:51 by tiechong
[Gaussian] [关贴]紧急求助 (0/355) 学员jDhte6 2011-08-24 2011-08-24 11:01:11 by zwnjust
[其他] [关贴]SWizard-software软件怎样使用 (0/301) lilier 2011-08-24 2011-08-24 09:22:07 by lilier
[其他] 信不信由你，反正我信了！    ( 1 2 ) (评阅+2) (15/2839) gmy1990 2011-08-04 2011-08-22 12:55:47 by Rosk
[Gaussian] 高斯计算错误，link die l923.exe (4/1305) liuyusuc 2011-05-21 2011-08-22 09:07:53 by springxa
[Gaussian] TDDFT 基态时三重态 (1/754) tiechong 2011-08-19 2011-08-19 00:53:14 by beefly
[Gaussian] 【求助】GAUSSIAN 势能面扫描出错The SCF is confused (4/1151) 醒目苹果倪1707 2011-01-14 2011-08-17 12:24:36 by 游子8921
[Gaussian] 找中科大郭庆祥老师课题组的学生 (4/1151) 天下枫叶 2011-07-19 2011-08-16 10:21:26 by happychen3568
[Gaussian] 仿鱼妃，一个昨天（8/13）的对话 (3/558) coolrainbow 2011-08-14 2011-08-15 21:56:22 by zhangfq7112
[Gaussian] 求助溶剂效应的实验值 (0/202) liuhuisfp 2011-08-15 2011-08-15 20:21:54 by liuhuisfp
[Gaussian] 八配位立方体构型画法 (0/1212) zhufayan 2011-08-15 2011-08-15 11:38:42 by zhufayan
[Gaussian] gaussian频率归属 (2/338) zhufayan 2011-07-24 2011-08-15 08:51:40 by zhufayan
[其他] 有没有理论化学同仁投过非物化类的杂志 (4/573) tiechong 2011-08-11 2011-08-13 15:40:07 by gmy1990
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